ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate

C14H16Cl2O3S — CID 142636857

IUPACethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2O3S/c1-4-19-13(18)14(2,3)20-12(17)7-9-5-6-10(15)8-11(9)16/h5-6,8H,4,7H2,1-3H3
InChIKeyAOABUIXZPGAKCH-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.14
Rot. Bonds5

About ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate

ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate (PubChem CID 142636857) has the molecular formula C14H16Cl2O3S and a molecular weight of 335.25 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate
PubChem CID142636857
Molecular FormulaC14H16Cl2O3S
Molecular Weight335.25 g/mol
Exact Mass334.02
IUPAC Nameethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2O3S/c1-4-19-13(18)14(2,3)20-12(17)7-9-5-6-10(15)8-11(9)16/h5-6,8H,4,7H2,1-3H3
InChIKeyAOABUIXZPGAKCH-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate
CID 122588359
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoate
CID 30876031
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62399185
2-(2,4-dichlorophenyl)-N-methylacetohydrazide
CID 116844869
5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116571231
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670662
ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetate
CID 19778949
ethyl 2-(2,4-dichlorophenyl)ethanimidate;hydrochloride
CID 12689988
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate (CID 142636857) is ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)SC(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate?
The InChIKey is AOABUIXZPGAKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O3S/c1-4-19-13(18)14(2,3)20-12(17)7-9-5-6-10(15)8-11(9)16/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate?
ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate has a molecular weight of 335.25 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,4-dichlorophenyl)acetyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 142636857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).